Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/47513/Gau-2376.inp -scrdir=/home/scan-user-1/run/47513/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 2377. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 28-Oct-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.212191.cx1b/rwf ------------------------------------------------------------------ # freq rb3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- Trans Frequency --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo -0.00004 0.05518 0.00481 C -0.00017 2.11453 0.04822 O 0.00012 3.28644 0.07397 C 0.00054 0.11385 -2.05476 O 0.00151 0.16297 -3.22641 C -0.00079 0.02958 2.06504 O -0.00078 0.0311 3.23766 C -0.00012 -2.00445 -0.03682 O 0.00005 -3.17755 -0.05973 P 2.44414 0.00175 0.00049 P -2.44419 0.00181 -0.00013 Cl -3.4428 -1.04303 -1.71355 Cl -3.45777 -1.05312 1.69806 Cl -3.61768 1.91034 -0.0006 Cl 3.45912 -1.04101 1.70529 Cl 3.44159 -1.05509 -1.70627 Cl 3.61744 1.91038 -0.01479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000035 0.055184 0.004812 2 6 0 -0.000171 2.114533 0.048222 3 8 0 0.000118 3.286438 0.073971 4 6 0 0.000542 0.113846 -2.054759 5 8 0 0.001513 0.162972 -3.226409 6 6 0 -0.000787 0.029583 2.065036 7 8 0 -0.000783 0.031098 3.237658 8 6 0 -0.000119 -2.004452 -0.036820 9 8 0 0.000047 -3.177548 -0.059728 10 15 0 2.444139 0.001754 0.000489 11 15 0 -2.444186 0.001809 -0.000127 12 17 0 -3.442797 -1.043030 -1.713552 13 17 0 -3.457769 -1.053124 1.698061 14 17 0 -3.617684 1.910340 -0.000603 15 17 0 3.459116 -1.041010 1.705291 16 17 0 3.441595 -1.055086 -1.706268 17 17 0 3.617436 1.910385 -0.014785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.059806 0.000000 3 O 3.231994 1.172188 0.000000 4 C 2.060406 2.902633 3.820580 0.000000 5 O 3.233019 3.812060 4.544068 1.172680 0.000000 6 C 2.060383 2.900785 3.817257 4.120657 5.293127 7 O 3.232935 3.809620 4.539401 5.293064 6.465413 8 C 2.060057 4.119863 5.292050 2.925622 3.856321 9 O 3.233376 5.293182 6.465369 3.848821 4.602928 10 P 2.444762 3.231217 4.094849 3.194961 4.050344 11 P 2.444738 3.230967 4.094985 3.195427 4.051704 12 Cl 4.001432 4.992567 5.813192 3.648474 3.950499 13 Cl 4.006414 4.971016 5.781561 5.235015 6.139700 14 Cl 4.065589 3.623600 3.871395 4.531942 5.153417 15 Cl 4.007368 4.966890 5.775178 5.237691 6.142171 16 Cl 4.000664 4.997046 5.819092 3.650848 3.953310 17 Cl 4.065495 3.623910 3.871225 4.524485 5.142264 6 7 8 9 10 6 C 0.000000 7 O 1.172623 0.000000 8 C 2.924910 3.855602 0.000000 9 O 3.847118 4.600888 1.173320 0.000000 10 P 3.200124 4.056817 3.162381 4.010632 0.000000 11 P 3.199354 4.056394 3.162260 4.010753 4.888325 12 Cl 5.222611 6.125006 3.948138 4.375440 6.219769 13 Cl 3.641105 3.936578 3.983739 4.422612 6.231134 14 Cl 4.570126 5.205752 5.330448 6.243243 6.355186 15 Cl 3.639577 3.932997 3.991176 4.432296 2.241403 16 Cl 5.220080 6.121450 3.941288 4.365797 2.241616 17 Cl 4.577620 5.215516 5.330397 6.242962 2.240476 11 12 13 14 15 11 P 0.000000 12 Cl 2.241593 0.000000 13 Cl 2.241445 3.411661 0.000000 14 Cl 2.240444 3.418651 3.419525 0.000000 15 Cl 6.232568 7.702266 6.916900 7.855039 0.000000 16 Cl 6.218549 6.884406 7.693547 7.844517 3.411633 17 Cl 6.355008 7.839347 7.859691 7.235133 3.419716 16 17 16 Cl 0.000000 17 Cl 3.418486 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 -0.000035 0.055184 0.004812 2 6 0 -0.000171 2.114533 0.048222 3 8 0 0.000118 3.286438 0.073971 4 6 0 0.000542 0.113846 -2.054759 5 8 0 0.001512 0.162972 -3.226409 6 6 0 -0.000787 0.029583 2.065036 7 8 0 -0.000783 0.031098 3.237658 8 6 0 -0.000119 -2.004452 -0.036820 9 8 0 0.000047 -3.177548 -0.059728 10 15 0 2.444139 0.001754 0.000489 11 15 0 -2.444186 0.001809 -0.000127 12 17 0 -3.442797 -1.043030 -1.713552 13 17 0 -3.457769 -1.053124 1.698061 14 17 0 -3.617684 1.910340 -0.000603 15 17 0 3.459116 -1.041010 1.705291 16 17 0 3.441595 -1.055086 -1.706268 17 17 0 3.617435 1.910385 -0.014785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2991966 0.1332147 0.1331198 Standard basis: LANL2DZ (5D, 7F) There are 158 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 158 basis functions, 345 primitive gaussians, 160 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 995.9980102322 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 158 RedAO= T NBF= 158 NBsUse= 158 1.00D-06 NBFU= 158 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85557634. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.576030244 A.U. after 19 cycles Convg = 0.2965D-09 -V/T = 2.2190 Range of M.O.s used for correlation: 1 158 NBasis= 158 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 158 NOA= 61 NOB= 61 NVA= 97 NVB= 97 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3160 LenP2D= 12247. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 ints in memory in canonical form, NReq=83780313. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.10D-14 1.85D-09 XBig12= 6.22D+02 1.47D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.10D-14 1.85D-09 XBig12= 8.55D+01 1.48D+00. 51 vectors produced by pass 2 Test12= 1.10D-14 1.85D-09 XBig12= 9.35D-01 2.25D-01. 51 vectors produced by pass 3 Test12= 1.10D-14 1.85D-09 XBig12= 9.83D-03 1.95D-02. 51 vectors produced by pass 4 Test12= 1.10D-14 1.85D-09 XBig12= 3.58D-05 1.45D-03. 51 vectors produced by pass 5 Test12= 1.10D-14 1.85D-09 XBig12= 5.33D-08 4.98D-05. 32 vectors produced by pass 6 Test12= 1.10D-14 1.85D-09 XBig12= 7.28D-11 1.65D-06. 8 vectors produced by pass 7 Test12= 1.10D-14 1.85D-09 XBig12= 1.34D-13 7.53D-08. 1 vectors produced by pass 8 Test12= 1.10D-14 1.85D-09 XBig12= 1.58D-16 2.48D-09. Inverted reduced A of dimension 347 with in-core refinement. Isotropic polarizability for W= 0.000000 240.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.28397 -19.28312 -19.28305 -19.28284 -10.37113 Alpha occ. eigenvalues -- -10.37095 -10.37075 -10.37074 -2.53011 -1.55951 Alpha occ. eigenvalues -- -1.55489 -1.55469 -1.20139 -1.20054 -1.19994 Alpha occ. eigenvalues -- -1.19979 -0.90484 -0.90410 -0.85124 -0.85122 Alpha occ. eigenvalues -- -0.85061 -0.85059 -0.67900 -0.66681 -0.62326 Alpha occ. eigenvalues -- -0.60730 -0.59714 -0.59685 -0.52218 -0.51373 Alpha occ. eigenvalues -- -0.50931 -0.50729 -0.50698 -0.50443 -0.50130 Alpha occ. eigenvalues -- -0.50114 -0.49717 -0.49046 -0.47151 -0.47104 Alpha occ. eigenvalues -- -0.46719 -0.46510 -0.46467 -0.44296 -0.44275 Alpha occ. eigenvalues -- -0.43794 -0.37767 -0.37751 -0.37746 -0.37741 Alpha occ. eigenvalues -- -0.36850 -0.35885 -0.35845 -0.35840 -0.35792 Alpha occ. eigenvalues -- -0.35263 -0.35257 -0.35088 -0.29550 -0.29491 Alpha occ. eigenvalues -- -0.29422 Alpha virt. eigenvalues -- -0.18306 -0.16606 -0.14272 -0.14205 -0.10850 Alpha virt. eigenvalues -- -0.10630 -0.10066 -0.10031 -0.09853 -0.08864 Alpha virt. eigenvalues -- -0.05061 -0.03731 -0.03701 -0.02653 -0.01548 Alpha virt. eigenvalues -- 0.00912 0.01918 0.01937 0.02445 0.04420 Alpha virt. eigenvalues -- 0.19278 0.21690 0.21822 0.22082 0.22379 Alpha virt. eigenvalues -- 0.26683 0.27163 0.29706 0.29760 0.30816 Alpha virt. eigenvalues -- 0.31691 0.32360 0.34948 0.35000 0.37044 Alpha virt. eigenvalues -- 0.42297 0.43771 0.43857 0.45961 0.46561 Alpha virt. eigenvalues -- 0.49121 0.50126 0.52816 0.53582 0.54333 Alpha virt. eigenvalues -- 0.56080 0.56094 0.56867 0.62379 0.62953 Alpha virt. eigenvalues -- 0.64068 0.64103 0.65721 0.66262 0.66309 Alpha virt. eigenvalues -- 0.66334 0.66765 0.67477 0.68157 0.68891 Alpha virt. eigenvalues -- 0.71663 0.72024 0.72243 0.72372 0.72464 Alpha virt. eigenvalues -- 0.73581 0.76091 0.76400 0.77713 0.78453 Alpha virt. eigenvalues -- 0.78797 0.79067 0.79700 0.80222 0.82241 Alpha virt. eigenvalues -- 0.82790 0.86434 0.89029 0.89339 0.91802 Alpha virt. eigenvalues -- 0.92695 1.16144 1.20564 1.20908 1.66926 Alpha virt. eigenvalues -- 1.74721 1.74875 1.76672 6.01871 6.17209 Alpha virt. eigenvalues -- 6.27176 6.56711 6.78189 7.88061 12.42318 Alpha virt. eigenvalues -- 15.96803 17.25230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Mo 14.316278 -0.055319 0.010127 -0.015609 0.009884 -0.019729 2 C -0.055319 5.381846 0.597812 0.007560 -0.000630 0.007232 3 O 0.010127 0.597812 7.473128 -0.000530 0.000041 -0.000552 4 C -0.015609 0.007560 -0.000530 5.327473 0.596327 -0.012637 5 O 0.009884 -0.000630 0.000041 0.596327 7.478618 0.000029 6 C -0.019729 0.007232 -0.000552 -0.012637 0.000029 5.333381 7 O 0.009862 -0.000639 0.000042 0.000029 0.000000 0.596527 8 C 0.008320 -0.012335 0.000028 0.012053 -0.000242 0.011775 9 O 0.010343 0.000029 0.000000 -0.000347 0.000030 -0.000373 10 P -0.009530 -0.003926 -0.001192 -0.006225 -0.001143 -0.005836 11 P -0.009546 -0.003946 -0.001192 -0.006180 -0.001144 -0.005909 12 Cl -0.057982 0.000315 0.000000 0.002292 0.000030 0.000138 13 Cl -0.057600 0.000328 0.000000 0.000129 0.000000 0.002307 14 Cl -0.052770 0.002691 -0.000018 0.000703 0.000007 0.000655 15 Cl -0.057529 0.000332 0.000000 0.000126 0.000000 0.002299 16 Cl -0.058022 0.000310 0.000000 0.002280 0.000033 0.000141 17 Cl -0.052761 0.002675 -0.000017 0.000711 0.000008 0.000647 7 8 9 10 11 12 1 Mo 0.009862 0.008320 0.010343 -0.009530 -0.009546 -0.057982 2 C -0.000639 -0.012335 0.000029 -0.003926 -0.003946 0.000315 3 O 0.000042 0.000028 0.000000 -0.001192 -0.001192 0.000000 4 C 0.000029 0.012053 -0.000347 -0.006225 -0.006180 0.002292 5 O 0.000000 -0.000242 0.000030 -0.001143 -0.001144 0.000030 6 C 0.596527 0.011775 -0.000373 -0.005836 -0.005909 0.000138 7 O 7.478007 -0.000255 0.000030 -0.001150 -0.001145 0.000000 8 C -0.000255 5.289802 0.594735 -0.008857 -0.008869 0.001962 9 O 0.000030 0.594735 7.483434 -0.001140 -0.001139 0.000061 10 P -0.001150 -0.008857 -0.001140 4.253950 -0.004788 0.000048 11 P -0.001145 -0.008869 -0.001139 -0.004788 4.254000 0.162421 12 Cl 0.000000 0.001962 0.000061 0.000048 0.162421 7.079244 13 Cl 0.000023 0.001871 0.000057 0.000046 0.162746 -0.034033 14 Cl 0.000006 0.000065 0.000000 0.000031 0.167456 -0.033825 15 Cl 0.000023 0.001857 0.000056 0.162828 0.000046 0.000000 16 Cl 0.000000 0.001970 0.000062 0.162344 0.000048 0.000000 17 Cl 0.000005 0.000065 0.000000 0.167443 0.000031 0.000000 13 14 15 16 17 1 Mo -0.057600 -0.052770 -0.057529 -0.058022 -0.052761 2 C 0.000328 0.002691 0.000332 0.000310 0.002675 3 O 0.000000 -0.000018 0.000000 0.000000 -0.000017 4 C 0.000129 0.000703 0.000126 0.002280 0.000711 5 O 0.000000 0.000007 0.000000 0.000033 0.000008 6 C 0.002307 0.000655 0.002299 0.000141 0.000647 7 O 0.000023 0.000006 0.000023 0.000000 0.000005 8 C 0.001871 0.000065 0.001857 0.001970 0.000065 9 O 0.000057 0.000000 0.000056 0.000062 0.000000 10 P 0.000046 0.000031 0.162828 0.162344 0.167443 11 P 0.162746 0.167456 0.000046 0.000048 0.000031 12 Cl -0.034033 -0.033825 0.000000 0.000000 0.000000 13 Cl 7.078197 -0.033783 0.000000 0.000000 0.000000 14 Cl -0.033783 7.064072 0.000000 0.000000 0.000000 15 Cl 0.000000 0.000000 7.077974 -0.034037 -0.033773 16 Cl 0.000000 0.000000 -0.034037 7.079459 -0.033830 17 Cl 0.000000 0.000000 -0.033773 -0.033830 7.064119 Mulliken atomic charges: 1 1 Mo 0.081581 2 C 0.075663 3 O -0.077675 4 C 0.091842 5 O -0.081847 6 C 0.089904 7 O -0.081363 8 C 0.106055 9 O -0.085836 10 P 0.297095 11 P 0.297109 12 Cl -0.120670 13 Cl -0.120286 14 Cl -0.115291 15 Cl -0.120200 16 Cl -0.120757 17 Cl -0.115324 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mo 0.081581 2 C 0.075663 3 O -0.077675 4 C 0.091842 5 O -0.081847 6 C 0.089904 7 O -0.081363 8 C 0.106055 9 O -0.085836 10 P 0.297095 11 P 0.297109 12 Cl -0.120670 13 Cl -0.120286 14 Cl -0.115291 15 Cl -0.120200 16 Cl -0.120757 17 Cl -0.115324 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Mo -2.623216 2 C 1.134100 3 O -0.721221 4 C 1.134227 5 O -0.725142 6 C 1.134138 7 O -0.724690 8 C 1.136739 9 O -0.728606 10 P 1.963932 11 P 1.963992 12 Cl -0.485972 13 Cl -0.487086 14 Cl -0.499080 15 Cl -0.487166 16 Cl -0.485886 17 Cl -0.499064 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Mo -2.623216 2 C 1.134100 3 O -0.721221 4 C 1.134227 5 O -0.725142 6 C 1.134138 7 O -0.724690 8 C 1.136739 9 O -0.728606 10 P 1.963932 11 P 1.963992 12 Cl -0.485972 13 Cl -0.487086 14 Cl -0.499080 15 Cl -0.487166 16 Cl -0.485886 17 Cl -0.499064 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4591.5322 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= 0.2988 Z= 0.0254 Tot= 0.2999 Quadrupole moment (field-independent basis, Debye-Ang): XX= -179.7067 YY= -173.1328 ZZ= -173.2907 XY= -0.0018 XZ= 0.0070 YZ= -0.0090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3300 YY= 2.2440 ZZ= 2.0860 XY= -0.0018 XZ= 0.0070 YZ= -0.0090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= -1.3589 ZZZ= 0.0349 XYY= -0.0060 XXY= 1.8604 XXZ= 0.1474 XZZ= -0.0096 YZZ= 2.0389 YYZ= 0.0248 XYZ= -0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6735.0592 YYYY= -2110.4826 ZZZZ= -2105.3209 XXXY= -0.0137 XXXZ= 0.0127 YYYX= -0.0075 YYYZ= -4.1134 ZZZX= 0.0523 ZZZY= 4.0315 XXYY= -1428.2217 XXZZ= -1430.5037 YYZZ= -636.7199 XXYZ= -0.1270 YYXZ= 0.0090 ZZXY= -0.0028 N-N= 9.959980102322D+02 E-N=-3.394760515609D+03 KE= 5.115344609673D+02 Exact polarizability: 297.844 0.001 212.771 -0.015 -0.038 211.617 Approx polarizability: 478.295 0.006 484.169 -0.079 -0.007 482.304 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 17458 LenC2= 3241 LenP2D= 16512. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -2.2263 -1.7077 0.0002 0.0005 0.0005 2.5611 Low frequencies --- 4.8760 6.0948 37.2382 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 4.4648 5.9859 37.2382 Red. masses -- 21.7765 34.6884 27.0327 Frc consts -- 0.0003 0.0007 0.0221 IR Inten -- 0.0937 0.0000 0.4184 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.17 -0.01 2 6 0.00 0.01 -0.27 0.00 0.00 0.01 0.00 -0.17 -0.01 3 8 0.00 0.01 -0.41 0.00 0.00 0.01 0.00 -0.17 -0.02 4 6 0.00 -0.21 -0.05 -0.04 0.00 0.00 0.00 -0.25 -0.01 5 8 0.00 -0.33 -0.05 -0.07 0.01 0.00 0.00 -0.35 -0.01 6 6 0.00 0.22 -0.04 0.04 0.00 0.00 0.00 -0.24 -0.01 7 8 0.00 0.34 -0.04 0.07 -0.01 0.00 0.00 -0.34 -0.01 8 6 0.00 0.00 0.16 0.00 0.00 0.00 0.00 -0.17 -0.01 9 8 0.00 0.00 0.27 0.01 0.00 -0.01 0.00 -0.17 -0.01 10 15 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.03 0.00 12 17 -0.08 0.18 -0.06 0.04 -0.35 0.21 -0.18 0.19 0.00 13 17 0.09 -0.19 -0.06 -0.04 0.35 0.21 -0.16 0.19 0.01 14 17 -0.01 -0.01 0.27 0.00 0.00 -0.41 0.27 0.20 0.01 15 17 -0.09 -0.20 -0.07 -0.04 -0.34 -0.20 0.16 0.19 0.01 16 17 0.08 0.19 -0.07 0.04 0.34 -0.21 0.19 0.19 0.00 17 17 0.01 0.00 0.28 0.01 0.00 0.40 -0.27 0.20 0.02 4 5 6 A A A Frequencies -- 40.2383 72.2591 78.5805 Red. masses -- 25.6762 17.9345 18.7842 Frc consts -- 0.0245 0.0552 0.0683 IR Inten -- 0.3121 0.0001 1.0690 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 0.15 0.00 0.00 0.00 0.00 0.00 -0.10 2 6 0.00 -0.01 0.15 -0.09 0.00 0.00 0.00 -0.01 0.21 3 8 0.00 -0.01 0.20 -0.10 0.00 0.00 0.01 -0.02 0.67 4 6 0.00 -0.07 0.15 -0.10 0.00 0.00 0.00 0.00 -0.11 5 8 0.00 -0.11 0.15 -0.23 0.00 0.00 -0.01 -0.01 -0.11 6 6 0.00 0.06 0.16 -0.09 0.00 0.00 0.00 0.02 -0.11 7 8 0.00 0.09 0.16 -0.20 0.00 0.00 0.00 0.06 -0.11 8 6 0.00 -0.01 0.32 0.37 0.00 0.00 0.00 -0.01 0.16 9 8 0.00 -0.01 0.49 0.77 0.00 0.00 0.00 -0.01 0.54 10 15 0.00 0.00 -0.03 -0.01 0.07 0.00 0.00 0.00 -0.09 11 15 0.00 0.00 -0.03 -0.01 -0.07 0.00 0.00 0.00 -0.09 12 17 0.23 0.08 -0.21 -0.12 0.03 0.01 -0.16 0.00 0.00 13 17 -0.24 -0.06 -0.21 -0.12 0.03 -0.01 0.16 0.00 0.00 14 17 0.01 0.01 -0.13 0.18 0.05 0.00 0.00 0.00 -0.03 15 17 0.24 -0.06 -0.21 -0.12 -0.03 0.01 -0.16 0.00 0.00 16 17 -0.22 0.08 -0.21 -0.12 -0.03 -0.01 0.16 0.00 0.00 17 17 -0.01 0.01 -0.13 0.18 -0.05 0.00 0.00 0.00 -0.03 7 8 9 A A A Frequencies -- 79.1206 80.1464 83.4866 Red. masses -- 18.8128 18.6317 15.8828 Frc consts -- 0.0694 0.0705 0.0652 IR Inten -- 0.0001 1.0947 0.0011 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.00 0.00 -0.11 -0.01 0.31 0.00 0.00 3 8 -0.05 0.00 0.00 0.00 -0.11 -0.02 0.67 0.00 0.00 4 6 0.30 0.00 0.00 0.00 0.19 0.01 -0.16 0.00 0.00 5 8 0.60 -0.01 0.00 0.01 0.61 0.03 -0.39 0.00 0.00 6 6 -0.28 0.00 0.00 0.00 0.19 0.01 -0.20 0.00 0.00 7 8 -0.53 -0.01 0.00 -0.01 0.61 0.01 -0.46 0.00 0.00 8 6 0.01 0.00 0.00 0.00 -0.11 -0.01 -0.02 0.00 0.00 9 8 0.02 0.00 0.00 0.00 -0.11 -0.02 0.01 0.00 0.00 10 15 0.00 0.00 0.07 0.00 -0.09 0.00 0.01 -0.01 0.00 11 15 0.00 0.00 -0.07 0.00 -0.09 0.00 0.01 0.01 0.00 12 17 -0.20 -0.02 0.07 -0.08 -0.02 0.01 0.04 -0.05 0.01 13 17 0.19 0.03 0.07 -0.08 -0.02 -0.01 0.06 -0.04 0.00 14 17 0.00 0.00 0.02 0.18 0.01 0.00 -0.06 -0.03 0.00 15 17 0.19 -0.03 -0.07 0.09 -0.02 -0.01 0.06 0.04 0.00 16 17 -0.20 0.02 -0.07 0.08 -0.02 0.00 0.04 0.05 -0.01 17 17 0.00 0.00 -0.02 -0.18 0.01 0.00 -0.06 0.03 0.00 10 11 12 A A A Frequencies -- 88.3267 96.9768 102.4531 Red. masses -- 15.5440 18.0683 27.9408 Frc consts -- 0.0714 0.1001 0.1728 IR Inten -- 0.0012 0.0275 0.0000 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.17 0.19 0.00 0.00 -0.01 0.00 0.00 3 8 0.00 -0.01 0.41 0.52 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 -0.19 0.01 0.14 0.00 0.00 0.14 0.00 0.00 5 8 0.00 -0.47 0.00 0.42 0.00 0.00 0.39 0.00 0.00 6 6 0.00 0.18 0.02 0.14 0.00 0.00 -0.14 0.00 0.00 7 8 0.00 0.47 0.02 0.44 0.00 0.00 -0.40 0.00 0.00 8 6 0.00 0.00 -0.19 0.11 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.01 -0.50 0.38 0.00 0.00 0.01 0.00 0.00 10 15 0.00 0.00 0.01 -0.09 -0.02 0.00 0.00 0.00 -0.17 11 15 0.00 0.00 0.01 -0.09 0.02 0.00 0.00 0.00 0.17 12 17 0.03 0.00 -0.01 -0.09 0.01 0.00 0.32 -0.09 0.06 13 17 -0.03 0.00 -0.01 -0.10 0.02 0.00 -0.31 0.10 0.06 14 17 0.00 0.00 0.01 -0.19 -0.04 0.00 0.00 0.00 0.26 15 17 0.03 0.00 -0.01 -0.10 -0.02 0.00 -0.31 -0.10 -0.06 16 17 -0.03 0.00 -0.01 -0.09 -0.01 0.00 0.32 0.09 -0.07 17 17 0.00 0.00 0.01 -0.19 0.04 0.00 0.00 0.00 -0.26 13 14 15 A A A Frequencies -- 103.0690 110.0189 123.3155 Red. masses -- 27.6797 34.5610 31.4423 Frc consts -- 0.1732 0.2465 0.2817 IR Inten -- 0.0000 0.0093 0.4326 Atom AN X Y Z X Y Z X Y Z 1 42 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.18 2 6 -0.10 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.06 3 8 -0.34 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.16 4 6 -0.06 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.23 5 8 -0.17 0.00 0.00 0.00 -0.06 0.00 0.00 -0.03 0.22 6 6 -0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.23 7 8 -0.14 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.23 8 6 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 9 8 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.21 10 15 0.01 -0.17 0.00 -0.18 0.00 0.00 0.00 0.00 -0.02 11 15 0.01 0.17 0.00 0.18 0.00 0.00 0.00 0.00 -0.02 12 17 0.18 0.20 -0.10 0.36 -0.05 -0.05 -0.26 0.19 0.02 13 17 0.19 0.20 0.10 0.37 -0.05 0.06 0.24 -0.21 0.00 14 17 -0.34 -0.01 -0.01 0.41 0.12 0.00 0.01 0.01 -0.37 15 17 0.19 -0.20 -0.10 -0.37 -0.05 0.06 -0.24 -0.21 0.00 16 17 0.19 -0.20 0.11 -0.36 -0.05 -0.05 0.26 0.19 0.01 17 17 -0.34 0.01 0.00 -0.41 0.12 0.00 -0.01 0.00 -0.37 16 17 18 A A A Frequencies -- 125.2980 161.3011 162.6548 Red. masses -- 31.6884 32.6788 32.7290 Frc consts -- 0.2931 0.5009 0.5102 IR Inten -- 0.3871 0.0008 0.0566 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.19 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 2 6 0.00 0.22 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 8 0.00 0.22 0.01 -0.01 0.00 0.00 -0.16 0.00 0.00 4 6 0.00 0.06 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 5 8 0.00 -0.16 -0.03 0.20 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.06 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 7 8 0.00 -0.16 -0.01 -0.20 0.00 0.00 0.03 0.00 0.00 8 6 0.00 0.23 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 9 8 0.00 0.23 0.01 0.02 0.00 0.00 0.24 0.00 0.00 10 15 0.01 -0.03 0.00 0.00 -0.01 -0.31 -0.03 -0.30 0.01 11 15 -0.01 -0.03 0.00 0.00 0.01 0.31 -0.03 0.30 -0.01 12 17 -0.16 -0.26 0.22 0.08 0.29 0.17 0.07 -0.20 0.27 13 17 -0.17 -0.24 -0.22 -0.07 -0.31 0.15 0.08 -0.17 -0.29 14 17 0.24 0.13 0.02 0.00 0.02 -0.34 -0.09 0.35 0.02 15 17 0.17 -0.24 -0.22 -0.07 0.31 -0.15 0.08 0.17 0.29 16 17 0.16 -0.25 0.22 0.08 -0.29 -0.17 0.07 0.20 -0.28 17 17 -0.24 0.13 0.01 0.00 -0.01 0.34 -0.09 -0.35 -0.01 19 20 21 A A A Frequencies -- 171.7685 190.4108 190.6165 Red. masses -- 38.6682 29.9847 30.1079 Frc consts -- 0.6722 0.6405 0.6445 IR Inten -- 6.4791 0.7547 0.7974 Atom AN X Y Z X Y Z X Y Z 1 42 0.38 0.00 0.00 0.00 -0.02 0.15 0.00 0.15 0.02 2 6 0.18 0.00 0.00 0.00 -0.02 0.09 0.00 0.24 0.01 3 8 -0.18 0.00 0.00 0.00 -0.02 -0.10 0.00 0.24 0.00 4 6 0.18 0.00 0.00 0.00 -0.02 0.24 0.00 0.09 0.02 5 8 -0.18 0.00 0.00 0.00 0.02 0.24 0.00 -0.11 0.02 6 6 0.18 0.00 0.00 0.00 -0.01 0.24 0.00 0.09 0.02 7 8 -0.18 0.00 0.00 0.00 -0.01 0.24 0.00 -0.11 0.02 8 6 0.17 0.00 0.00 0.00 -0.02 0.09 0.00 0.24 0.01 9 8 -0.18 0.00 0.00 0.00 -0.02 -0.11 0.00 0.23 0.00 10 15 0.16 -0.04 0.00 0.00 0.03 -0.29 -0.01 -0.29 -0.03 11 15 0.16 0.04 0.00 0.00 0.03 -0.29 0.01 -0.29 -0.03 12 17 -0.21 0.08 0.22 -0.14 -0.24 -0.15 -0.11 0.06 -0.25 13 17 -0.21 0.07 -0.22 0.16 0.23 -0.19 -0.08 0.11 0.21 14 17 -0.21 -0.18 0.00 -0.02 0.03 0.21 0.20 -0.29 0.02 15 17 -0.21 -0.07 0.22 -0.16 0.23 -0.19 0.08 0.11 0.21 16 17 -0.21 -0.08 -0.22 0.14 -0.25 -0.14 0.11 0.06 -0.25 17 17 -0.21 0.18 0.00 0.02 0.03 0.21 -0.20 -0.29 0.03 22 23 24 A A A Frequencies -- 240.2479 251.8478 346.2907 Red. masses -- 34.1257 36.9319 12.7411 Frc consts -- 1.1605 1.3802 0.9002 IR Inten -- 0.0390 37.5146 0.0042 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.17 0.00 0.00 0.00 -0.01 0.45 3 8 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 -0.21 4 6 0.00 0.00 -0.01 0.17 0.00 0.00 0.00 0.45 0.02 5 8 0.00 0.00 -0.01 -0.08 0.00 0.00 0.00 -0.21 -0.01 6 6 0.00 0.00 0.01 0.17 0.00 0.00 0.00 -0.45 0.00 7 8 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.21 0.00 8 6 0.00 -0.01 0.00 0.17 0.00 0.00 0.00 0.01 -0.45 9 8 0.00 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 0.22 10 15 -0.32 0.02 0.00 -0.29 0.02 0.00 0.00 0.00 0.00 11 15 0.32 0.02 0.00 -0.29 -0.02 0.00 0.00 0.00 0.00 12 17 0.02 0.18 0.31 -0.06 -0.15 -0.26 0.00 0.00 0.00 13 17 0.03 0.18 -0.31 -0.06 -0.16 0.26 0.00 0.00 0.00 14 17 0.06 -0.37 0.00 -0.09 0.32 0.00 0.00 0.00 0.00 15 17 -0.03 0.18 -0.31 -0.06 0.15 -0.26 0.00 0.00 0.00 16 17 -0.02 0.18 0.31 -0.06 0.16 0.26 0.00 0.00 0.00 17 17 -0.06 -0.37 0.00 -0.09 -0.32 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 388.6074 388.7050 389.4137 Red. masses -- 17.7864 20.3834 22.0142 Frc consts -- 1.5826 1.8145 1.9669 IR Inten -- 0.0412 1.5911 0.4615 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.18 -0.02 0.00 0.02 0.21 2 6 -0.06 0.00 0.00 0.01 -0.50 -0.03 -0.02 -0.07 0.17 3 8 0.02 0.00 0.00 0.00 -0.51 0.00 0.01 -0.06 -0.07 4 6 0.56 0.00 0.01 0.00 0.16 -0.12 0.01 0.05 -0.41 5 8 -0.22 0.00 0.01 0.00 -0.05 -0.14 -0.01 0.00 -0.42 6 6 -0.56 0.00 0.01 0.00 0.15 0.23 -0.01 0.01 -0.38 7 8 0.22 0.00 0.01 0.00 -0.06 0.24 0.01 0.00 -0.38 8 6 0.06 0.00 0.00 -0.01 -0.18 -0.03 0.02 -0.04 0.19 9 8 -0.02 0.00 0.00 0.00 -0.18 0.01 -0.01 -0.04 -0.08 10 15 0.00 0.02 0.26 0.00 0.24 -0.03 0.00 0.04 0.27 11 15 0.00 -0.02 -0.28 0.00 0.25 -0.03 0.00 0.02 0.26 12 17 0.08 0.08 0.14 -0.03 -0.04 -0.05 -0.08 -0.07 -0.12 13 17 -0.07 -0.07 0.12 -0.05 -0.05 0.08 0.07 0.06 -0.11 14 17 -0.01 0.01 0.01 0.08 -0.13 0.00 0.01 -0.01 -0.01 15 17 -0.07 0.07 -0.12 0.05 -0.05 0.07 -0.07 0.06 -0.11 16 17 0.08 -0.08 -0.13 0.03 -0.04 -0.05 0.08 -0.08 -0.13 17 17 -0.01 -0.01 -0.01 -0.08 -0.13 0.00 -0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 389.5731 401.2248 406.8975 Red. masses -- 17.3416 14.9141 14.7811 Frc consts -- 1.5507 1.4146 1.4419 IR Inten -- 1.7517 4.0496 0.0402 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 -0.01 0.00 2 6 0.58 0.00 0.00 0.00 -0.15 0.00 0.00 0.35 0.01 3 8 -0.22 0.00 0.00 0.00 -0.16 -0.01 0.00 0.38 0.01 4 6 0.06 0.00 -0.01 0.00 -0.08 -0.34 0.00 0.01 -0.32 5 8 -0.02 0.00 -0.01 0.00 0.05 -0.36 0.00 0.01 -0.34 6 6 -0.06 0.00 -0.01 0.00 -0.09 0.32 0.00 0.00 0.32 7 8 0.02 0.00 -0.01 0.00 0.03 0.34 0.00 0.00 0.34 8 6 -0.56 0.00 0.01 0.00 0.47 0.01 0.00 -0.35 -0.01 9 8 0.22 0.00 0.00 0.00 0.49 0.01 0.00 -0.37 -0.01 10 15 0.01 -0.26 0.03 0.00 -0.04 0.00 -0.12 0.00 0.00 11 15 0.01 0.26 -0.01 0.00 -0.04 0.00 0.11 0.00 0.00 12 17 -0.04 -0.05 -0.07 0.01 0.01 0.01 -0.02 -0.02 -0.03 13 17 -0.05 -0.06 0.08 0.01 0.01 -0.01 -0.02 -0.02 0.03 14 17 0.09 -0.15 0.00 -0.02 0.03 0.00 -0.03 0.03 0.00 15 17 -0.06 0.06 -0.09 -0.01 0.01 -0.01 0.02 -0.02 0.03 16 17 -0.04 0.05 0.06 -0.01 0.01 0.01 0.02 -0.02 -0.03 17 17 0.09 0.15 0.00 0.02 0.03 0.00 0.03 0.03 0.00 31 32 33 A A A Frequencies -- 408.8517 423.2886 425.5710 Red. masses -- 32.1828 25.2153 25.0629 Frc consts -- 3.1696 2.6619 2.6744 IR Inten -- 728.0853 168.4370 165.7823 Atom AN X Y Z X Y Z X Y Z 1 42 -0.08 0.00 0.00 0.00 -0.01 -0.17 0.00 -0.16 0.00 2 6 -0.12 0.00 0.00 0.00 0.02 -0.28 0.00 0.31 0.02 3 8 0.04 0.00 0.00 0.00 0.01 0.11 0.00 0.33 0.00 4 6 -0.04 0.00 0.00 0.00 -0.02 0.26 0.00 -0.27 0.05 5 8 0.01 0.00 0.00 0.00 -0.01 0.28 0.00 0.10 0.08 6 6 -0.05 0.00 0.00 0.00 -0.02 0.26 0.00 -0.27 -0.09 7 8 0.01 0.00 0.00 0.00 0.01 0.28 0.00 0.10 -0.10 8 6 0.03 0.00 0.00 0.00 0.02 -0.27 0.00 0.18 0.02 9 8 -0.01 0.00 0.00 0.00 0.02 0.10 0.00 0.20 0.00 10 15 0.58 -0.03 0.00 0.00 0.01 0.43 0.00 0.43 -0.01 11 15 0.58 0.03 0.00 0.00 0.01 0.43 0.00 0.43 -0.01 12 17 -0.12 -0.09 -0.15 -0.08 -0.08 -0.15 -0.05 -0.07 -0.08 13 17 -0.12 -0.10 0.15 0.08 0.08 -0.15 -0.05 -0.07 0.09 14 17 -0.14 0.17 0.00 0.00 -0.01 -0.02 0.10 -0.18 0.00 15 17 -0.12 0.09 -0.15 -0.08 0.08 -0.15 0.05 -0.07 0.09 16 17 -0.12 0.10 0.15 0.08 -0.08 -0.15 0.05 -0.07 -0.08 17 17 -0.14 -0.17 0.00 0.00 0.00 -0.02 -0.10 -0.18 0.00 34 35 36 A A A Frequencies -- 436.3508 436.4807 457.9336 Red. masses -- 18.4337 18.7921 29.1137 Frc consts -- 2.0679 2.1094 3.5971 IR Inten -- 1.5488 4.1678 0.0901 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 2 6 0.27 0.00 0.00 0.52 0.00 0.00 0.00 0.13 0.00 3 8 -0.09 0.00 0.00 -0.17 0.00 0.00 0.00 0.17 0.00 4 6 -0.51 0.00 0.00 0.24 0.00 0.00 0.00 0.01 -0.12 5 8 0.16 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 -0.15 6 6 0.49 0.00 0.00 -0.29 0.00 0.00 0.00 0.01 0.12 7 8 -0.16 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.15 8 6 -0.24 0.00 0.00 -0.45 0.00 0.00 0.00 -0.12 0.00 9 8 0.07 0.00 0.00 0.14 0.00 0.00 0.00 -0.15 0.00 10 15 0.02 0.15 0.30 0.03 0.31 -0.15 0.57 0.00 0.00 11 15 0.02 -0.15 -0.30 0.03 -0.31 0.15 -0.57 0.00 0.00 12 17 0.07 0.07 0.12 0.00 0.02 0.00 0.10 0.07 0.11 13 17 -0.04 -0.03 0.07 0.06 0.07 -0.10 0.11 0.07 -0.11 14 17 -0.04 0.06 0.01 -0.08 0.13 -0.01 0.13 -0.14 0.00 15 17 -0.04 0.03 -0.07 0.06 -0.07 0.10 -0.11 0.07 -0.11 16 17 0.07 -0.07 -0.12 0.00 -0.02 0.00 -0.10 0.07 0.11 17 17 -0.04 -0.06 -0.01 -0.08 -0.13 0.01 -0.13 -0.14 0.00 37 38 39 A A A Frequencies -- 483.3093 523.0919 574.1444 Red. masses -- 12.3170 12.3782 14.3921 Frc consts -- 1.6951 1.9956 2.7952 IR Inten -- 0.0003 0.0086 87.9211 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.15 2 6 0.00 -0.01 0.48 0.45 0.00 0.00 0.00 -0.02 0.67 3 8 0.00 0.00 -0.14 -0.14 0.00 0.00 0.00 0.00 -0.20 4 6 0.00 -0.48 -0.02 -0.48 0.00 0.00 0.00 -0.05 0.06 5 8 0.00 0.14 0.00 0.15 0.00 0.00 0.00 0.01 0.06 6 6 0.00 0.48 0.00 -0.48 0.00 0.00 0.00 -0.04 0.06 7 8 0.00 -0.14 0.00 0.15 0.00 0.00 0.00 0.01 0.06 8 6 0.00 0.01 -0.48 0.50 0.00 0.00 0.00 -0.02 0.66 9 8 0.00 0.00 0.14 -0.16 0.00 0.00 0.00 0.00 -0.20 10 15 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.05 11 15 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.05 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 574.3402 603.5864 1950.3832 Red. masses -- 14.4065 14.1953 13.4113 Frc consts -- 2.7999 3.0470 30.0580 IR Inten -- 89.8300 138.4984 1474.8877 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.15 -0.01 -0.15 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.06 0.04 0.47 0.00 0.00 0.00 0.53 0.01 3 8 0.00 0.06 -0.01 -0.13 0.00 0.00 0.00 -0.39 -0.01 4 6 0.00 0.66 0.03 0.48 0.00 0.00 0.00 0.00 -0.02 5 8 0.00 -0.20 0.00 -0.13 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.66 0.00 0.47 0.00 0.00 0.00 0.00 0.01 7 8 0.00 -0.20 0.00 -0.13 0.00 0.00 0.00 0.00 -0.01 8 6 0.00 0.06 0.04 0.49 0.00 0.00 0.00 0.61 0.01 9 8 0.00 0.06 -0.01 -0.14 0.00 0.00 0.00 -0.45 -0.01 10 15 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1951.0224 1977.3099 2031.0794 Red. masses -- 13.4126 13.3318 13.2971 Frc consts -- 30.0807 30.7106 32.3192 IR Inten -- 1466.3281 0.8399 3.7335 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.45 0.01 0.00 0.43 0.01 3 8 0.00 0.00 0.00 0.00 -0.32 -0.01 0.00 -0.30 -0.01 4 6 0.00 -0.02 0.57 0.00 -0.02 0.40 0.00 0.02 -0.41 5 8 0.00 0.02 -0.42 0.00 0.01 -0.29 0.00 -0.01 0.28 6 6 0.00 0.00 0.57 0.00 0.00 -0.41 0.00 0.00 0.41 7 8 0.00 0.00 -0.42 0.00 0.00 0.29 0.00 0.00 -0.29 8 6 0.00 0.00 0.00 0.00 -0.37 -0.01 0.00 -0.39 -0.01 9 8 0.00 0.00 0.00 0.00 0.26 0.01 0.00 0.27 0.01 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 17 and mass 34.96885 Atom 17 has atomic number 17 and mass 34.96885 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6031.95756******************** X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00057 Z 0.00000 -0.00057 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01436 0.00639 0.00639 Rotational constants (GHZ): 0.29920 0.13321 0.13312 Zero-point vibrational energy 111057.0 (Joules/Mol) 26.54326 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.42 8.61 53.58 57.89 103.96 (Kelvin) 113.06 113.84 115.31 120.12 127.08 139.53 147.41 148.29 158.29 177.42 180.28 232.08 234.02 247.14 273.96 274.25 345.66 362.35 498.23 559.12 559.26 560.28 560.51 577.27 585.43 588.25 609.02 612.30 627.81 628.00 658.86 695.37 752.61 826.06 826.35 868.43 2806.16 2807.08 2844.90 2922.27 Zero-point correction= 0.042299 (Hartree/Particle) Thermal correction to Energy= 0.066526 Thermal correction to Enthalpy= 0.067470 Thermal correction to Gibbs Free Energy= -0.019209 Sum of electronic and zero-point Energies= -623.533731 Sum of electronic and thermal Energies= -623.509504 Sum of electronic and thermal Enthalpies= -623.508560 Sum of electronic and thermal Free Energies= -623.595240 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.746 74.843 182.432 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.359 Vibrational 39.968 68.881 102.669 Vibration 1 0.593 1.987 9.613 Vibration 2 0.593 1.987 9.031 Vibration 3 0.594 1.982 5.401 Vibration 4 0.594 1.981 5.247 Vibration 5 0.598 1.967 4.091 Vibration 6 0.600 1.964 3.926 Vibration 7 0.600 1.963 3.913 Vibration 8 0.600 1.963 3.887 Vibration 9 0.600 1.961 3.807 Vibration 10 0.601 1.957 3.697 Vibration 11 0.603 1.951 3.514 Vibration 12 0.605 1.947 3.407 Vibration 13 0.605 1.947 3.395 Vibration 14 0.606 1.941 3.269 Vibration 15 0.610 1.930 3.048 Vibration 16 0.610 1.928 3.017 Vibration 17 0.622 1.890 2.534 Vibration 18 0.623 1.888 2.519 Vibration 19 0.626 1.877 2.416 Vibration 20 0.634 1.853 2.224 Vibration 21 0.634 1.853 2.222 Vibration 22 0.657 1.779 1.801 Vibration 23 0.664 1.760 1.718 Vibration 24 0.724 1.583 1.183 Vibration 25 0.757 1.495 1.005 Vibration 26 0.757 1.494 1.005 Vibration 27 0.757 1.493 1.002 Vibration 28 0.757 1.492 1.002 Vibration 29 0.767 1.467 0.958 Vibration 30 0.772 1.455 0.938 Vibration 31 0.773 1.451 0.931 Vibration 32 0.785 1.420 0.881 Vibration 33 0.787 1.415 0.873 Vibration 34 0.797 1.391 0.838 Vibration 35 0.797 1.391 0.838 Vibration 36 0.816 1.343 0.772 Vibration 37 0.839 1.287 0.701 Vibration 38 0.878 1.199 0.603 Vibration 39 0.930 1.087 0.496 Vibration 40 0.931 1.087 0.496 Vibration 41 0.962 1.024 0.444 Q Log10(Q) Ln(Q) Total Bot 0.684934D+09 8.835648 20.344832 Total V=0 0.195871D+29 28.291970 65.144670 Vib (Bot) 0.138359D-06 -6.858992 -15.793412 Vib (Bot) 1 0.464120D+02 1.666630 3.837558 Vib (Bot) 2 0.346176D+02 1.539297 3.544361 Vib (Bot) 3 0.555737D+01 0.744869 1.715125 Vib (Bot) 4 0.514186D+01 0.711121 1.637416 Vib (Bot) 5 0.285333D+01 0.455351 1.048485 Vib (Bot) 6 0.262137D+01 0.418528 0.963697 Vib (Bot) 7 0.260326D+01 0.415517 0.956764 Vib (Bot) 8 0.256954D+01 0.409855 0.943725 Vib (Bot) 9 0.246543D+01 0.391892 0.902365 Vib (Bot) 10 0.232845D+01 0.367067 0.845204 Vib (Bot) 11 0.211747D+01 0.325818 0.750224 Vib (Bot) 12 0.200218D+01 0.301503 0.694235 Vib (Bot) 13 0.198997D+01 0.298847 0.688120 Vib (Bot) 14 0.186160D+01 0.269886 0.621435 Vib (Bot) 15 0.165590D+01 0.219035 0.504347 Vib (Bot) 16 0.162893D+01 0.211902 0.487923 Vib (Bot) 17 0.125284D+01 0.097895 0.225412 Vib (Bot) 18 0.124189D+01 0.094083 0.216634 Vib (Bot) 19 0.117256D+01 0.069136 0.159191 Vib (Bot) 20 0.105094D+01 0.021578 0.049685 Vib (Bot) 21 0.104973D+01 0.021077 0.048531 Vib (Bot) 22 0.816068D+00 -0.088274 -0.203257 Vib (Bot) 23 0.774279D+00 -0.111103 -0.255823 Vib (Bot) 24 0.534066D+00 -0.272405 -0.627236 Vib (Bot) 25 0.462446D+00 -0.334939 -0.771226 Vib (Bot) 26 0.462297D+00 -0.335078 -0.771547 Vib (Bot) 27 0.461223D+00 -0.336089 -0.773874 Vib (Bot) 28 0.460981D+00 -0.336317 -0.774398 Vib (Bot) 29 0.443832D+00 -0.352781 -0.812309 Vib (Bot) 30 0.435815D+00 -0.360698 -0.830538 Vib (Bot) 31 0.433101D+00 -0.363411 -0.836784 Vib (Bot) 32 0.413777D+00 -0.383233 -0.882428 Vib (Bot) 33 0.410834D+00 -0.386333 -0.889565 Vib (Bot) 34 0.397323D+00 -0.400856 -0.923006 Vib (Bot) 35 0.397164D+00 -0.401030 -0.923407 Vib (Bot) 36 0.372059D+00 -0.429388 -0.988702 Vib (Bot) 37 0.345061D+00 -0.462104 -1.064033 Vib (Bot) 38 0.307701D+00 -0.511871 -1.178627 Vib (Bot) 39 0.266962D+00 -0.573550 -1.320648 Vib (Bot) 40 0.266819D+00 -0.573783 -1.321184 Vib (Bot) 41 0.246475D+00 -0.608228 -1.400496 Vib (V=0) 0.395668D+13 12.597330 29.006425 Vib (V=0) 1 0.469147D+02 1.671309 3.848331 Vib (V=0) 2 0.351212D+02 1.545569 3.558804 Vib (V=0) 3 0.607982D+01 0.783890 1.804974 Vib (V=0) 4 0.566612D+01 0.753286 1.734504 Vib (V=0) 5 0.339680D+01 0.531070 1.222835 Vib (V=0) 6 0.316863D+01 0.500871 1.153299 Vib (V=0) 7 0.315084D+01 0.498427 1.147670 Vib (V=0) 8 0.311773D+01 0.493839 1.137105 Vib (V=0) 9 0.301562D+01 0.479376 1.103805 Vib (V=0) 10 0.288153D+01 0.459623 1.058322 Vib (V=0) 11 0.267571D+01 0.427438 0.984213 Vib (V=0) 12 0.256367D+01 0.408861 0.941438 Vib (V=0) 13 0.255182D+01 0.406851 0.936808 Vib (V=0) 14 0.242758D+01 0.385173 0.886893 Vib (V=0) 15 0.222974D+01 0.348255 0.801887 Vib (V=0) 16 0.220394D+01 0.343200 0.790246 Vib (V=0) 17 0.184893D+01 0.266920 0.614606 Vib (V=0) 18 0.183876D+01 0.264526 0.609094 Vib (V=0) 19 0.177472D+01 0.249129 0.573640 Vib (V=0) 20 0.166382D+01 0.221106 0.509116 Vib (V=0) 21 0.166272D+01 0.220820 0.508458 Vib (V=0) 22 0.145706D+01 0.163478 0.376422 Vib (V=0) 23 0.142169D+01 0.152804 0.351844 Vib (V=0) 24 0.123159D+01 0.090467 0.208307 Vib (V=0) 25 0.118107D+01 0.072276 0.166421 Vib (V=0) 26 0.118097D+01 0.072239 0.166335 Vib (V=0) 27 0.118024D+01 0.071970 0.165718 Vib (V=0) 28 0.118008D+01 0.071910 0.165579 Vib (V=0) 29 0.116857D+01 0.067655 0.155782 Vib (V=0) 30 0.116328D+01 0.065683 0.151240 Vib (V=0) 31 0.116150D+01 0.065018 0.149709 Vib (V=0) 32 0.114901D+01 0.060323 0.138899 Vib (V=0) 33 0.114714D+01 0.059615 0.137268 Vib (V=0) 34 0.113864D+01 0.056388 0.129838 Vib (V=0) 35 0.113854D+01 0.056350 0.129751 Vib (V=0) 36 0.112324D+01 0.050473 0.116217 Vib (V=0) 37 0.110751D+01 0.044347 0.102113 Vib (V=0) 38 0.108709D+01 0.036267 0.083508 Vib (V=0) 39 0.106681D+01 0.028085 0.064669 Vib (V=0) 40 0.106674D+01 0.028058 0.064606 Vib (V=0) 41 0.105745D+01 0.024260 0.055860 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.119150D+08 7.076093 16.293307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000098877 -0.000026860 -0.000024663 2 6 0.000044244 -0.000000992 -0.000000963 3 8 -0.000018075 0.000038591 0.000001150 4 6 0.000064215 0.000010813 0.000014726 5 8 -0.000027862 0.000012208 -0.000023996 6 6 0.000051382 0.000002952 0.000003815 7 8 -0.000023440 0.000012396 0.000004709 8 6 0.000030954 0.000015040 0.000017390 9 8 -0.000012743 0.000012974 -0.000001652 10 15 0.000095658 -0.000008035 -0.000006933 11 15 -0.000102143 -0.000019111 -0.000003516 12 17 0.000022314 -0.000017591 0.000021550 13 17 0.000016458 -0.000011083 -0.000019159 14 17 0.000025498 0.000006512 0.000006758 15 17 -0.000014807 -0.000009849 -0.000019708 16 17 -0.000024688 -0.000019624 0.000018199 17 17 -0.000028089 0.000001659 0.000012294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102143 RMS 0.000031891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00003 0.00005 0.00143 0.00161 0.00347 Eigenvalues --- 0.00443 0.00450 0.00455 0.00508 0.00509 Eigenvalues --- 0.00718 0.01279 0.01284 0.01587 0.01825 Eigenvalues --- 0.01888 0.03268 0.03329 0.04164 0.04191 Eigenvalues --- 0.04193 0.05852 0.07443 0.08070 0.08098 Eigenvalues --- 0.08274 0.08517 0.08996 0.10965 0.11436 Eigenvalues --- 0.11458 0.12908 0.20108 0.20318 0.20496 Eigenvalues --- 0.21161 0.21376 0.25029 0.41112 0.45980 Eigenvalues --- 0.46145 1.96862 1.97011 2.01372 2.11953 Angle between quadratic step and forces= 87.29 degrees. Linear search not attempted -- first point. TrRot= -0.000010 0.000115 -0.000117 0.627443 0.000035 -0.627443 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00007 -0.00010 0.00000 0.00010 0.00009 0.00002 Y1 0.10428 -0.00003 0.00000 0.00205 0.00216 0.10645 Z1 0.00909 -0.00002 0.00000 -0.00362 -0.00374 0.00536 X2 -0.00032 0.00004 0.00000 0.00029 0.00028 -0.00005 Y2 3.99589 0.00000 0.00000 0.00266 0.00277 3.99866 Z2 0.09113 0.00000 0.00000 -0.02028 -0.02048 0.07065 X3 0.00022 -0.00002 0.00000 -0.00030 -0.00030 -0.00008 Y3 6.21047 0.00004 0.00000 0.00293 0.00305 6.21352 Z3 0.13978 0.00000 0.00000 -0.03100 -0.03124 0.10854 X4 0.00102 0.00006 0.00000 -0.00085 -0.00097 0.00005 Y4 0.21514 0.00001 0.00000 -0.01040 -0.01036 0.20478 Z4 -3.88293 0.00001 0.00000 -0.00400 -0.00412 -3.88705 X5 0.00286 -0.00003 0.00000 -0.00262 -0.00280 0.00006 Y5 0.30797 0.00001 0.00000 -0.01538 -0.01539 0.29258 Z5 -6.09703 -0.00002 0.00000 -0.00420 -0.00433 -6.10136 X6 -0.00149 0.00005 0.00000 0.00135 0.00145 -0.00004 Y6 0.05590 0.00000 0.00000 0.01969 0.01988 0.07579 Z6 3.90235 0.00000 0.00000 -0.00336 -0.00348 3.89888 X7 -0.00148 -0.00002 0.00000 0.00124 0.00140 -0.00008 Y7 0.05877 0.00001 0.00000 0.03132 0.03156 0.09033 Z7 6.11829 0.00000 0.00000 -0.00331 -0.00343 6.11486 X8 -0.00023 0.00003 0.00000 0.00035 0.00034 0.00011 Y8 -3.78787 0.00002 0.00000 0.00205 0.00216 -3.78570 Z8 -0.06958 0.00002 0.00000 0.01106 0.01102 -0.05856 X9 0.00009 -0.00001 0.00000 0.00010 0.00009 0.00018 Y9 -6.00470 0.00001 0.00000 0.00189 0.00200 -6.00269 Z9 -0.11287 0.00000 0.00000 0.01841 0.01842 -0.09445 X10 4.61875 0.00010 0.00000 0.00036 0.00035 4.61910 Y10 0.00331 -0.00001 0.00000 -0.00219 -0.00207 0.00124 Z10 0.00092 -0.00001 0.00000 0.00072 0.00047 0.00139 X11 -4.61884 -0.00010 0.00000 -0.00021 -0.00022 -4.61906 Y11 0.00342 -0.00002 0.00000 -0.00238 -0.00226 0.00116 Z11 -0.00024 0.00000 0.00000 0.00145 0.00146 0.00122 X12 -6.50594 0.00002 0.00000 -0.00520 -0.00530 -6.51124 Y12 -1.97104 -0.00002 0.00000 0.01473 0.01478 -1.95626 Z12 -3.23814 0.00002 0.00000 -0.00569 -0.00558 -3.24373 X13 -6.53424 0.00002 0.00000 0.01180 0.01188 -6.52236 Y13 -1.99012 -0.00001 0.00000 -0.02688 -0.02670 -2.01682 Z13 3.20887 -0.00002 0.00000 -0.00677 -0.00667 3.20220 X14 -6.83643 0.00003 0.00000 -0.00412 -0.00413 -6.84056 Y14 3.61002 0.00001 0.00000 -0.00490 -0.00479 3.60523 Z14 -0.00114 0.00001 0.00000 0.03184 0.03184 0.03070 X15 6.53678 -0.00001 0.00000 -0.01475 -0.01467 6.52212 Y15 -1.96722 -0.00001 0.00000 -0.05061 -0.05043 -2.01766 Z15 3.22253 -0.00002 0.00000 -0.01997 -0.02023 3.20230 X16 6.50367 -0.00002 0.00000 0.00780 0.00770 6.51137 Y16 -1.99382 -0.00002 0.00000 0.03814 0.03819 -1.95563 Z16 -3.22438 0.00002 0.00000 -0.01946 -0.01972 -3.24409 X17 6.83596 -0.00003 0.00000 0.00484 0.00483 6.84079 Y17 3.61010 0.00000 0.00000 -0.00467 -0.00455 3.60555 Z17 -0.02794 0.00001 0.00000 0.06016 0.05978 0.03184 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 29 minutes 13.1 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 28 16:08:12 2011.